Active search for computer-aided drug design

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Active search for computer-aided drug design

We consider lead discovery as active search in a space of labelled graphs. In particular, we extend our recent data-driven adaptive Markov chain approach, and evaluate it on a focused drug design problem, where we search for an antagonist of an av integrin, the target protein that belongs to a group...

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Bibliographic Details
Main Authors:	Oglic, Dino, Oatley, Steven A., Macdonald, Simon J.F., McInally, Thomas, Garnett, Roman, Hirst, Jonathan D., Gärtner, Thomas
Format:	Article
Published:	Wiley-VCH Verlag 2018
Subjects:	active search ; antagonist ; cheminformatics ; drug design ; integrin
Online Access:	https://eprints.nottingham.ac.uk/49505/ http://dx.doi.org/10.1002/minf.201700130

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